GENERAL INFO
| Title: | triflusulfuron_CONF954_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428534 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19F3N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C17 | 1.773257 |
| S1 | N11 | 1.663972 |
| S1 | O5 | 1.450114 |
| S1 | O6 | 1.448878 |
| F2 | C33 | 1.336197 |
| F3 | C33 | 1.337472 |
| F4 | C33 | 1.338148 |
| O7 | C31 | 1.430047 |
| O7 | C24 | 1.316276 |
| O8 | C24 | 1.202585 |
| O9 | C25 | 1.209621 |
| O10 | C32 | 1.412234 |
| O10 | C28 | 1.329644 |
| N11 | C25 | 1.369050 |
| N11 | H52 | 1.034244 |
| N12 | C25 | 1.380435 |
| N12 | C26 | 1.371230 |
| N12 | H40 | 1.012801 |
| N13 | C29 | 1.451619 |
| N13 | C30 | 1.448066 |
| N13 | C27 | 1.328638 |
| N14 | C27 | 1.346248 |
| N14 | C26 | 1.315203 |
| N15 | C26 | 1.326368 |
| N15 | C28 | 1.320932 |
| N16 | C27 | 1.337970 |
| N16 | C28 | 1.310609 |
| C17 | C18 | 1.402814 |
| C17 | C19 | 1.395415 |
| C18 | C22 | 1.500207 |
| C18 | C20 | 1.391678 |
| C19 | C24 | 1.501736 |
| C19 | C21 | 1.387794 |
| C20 | C23 | 1.383505 |
| C20 | H34 | 1.082403 |
| C21 | C23 | 1.382786 |
| C21 | H35 | 1.082496 |
| C22 | H38 | 1.089988 |
| C22 | H36 | 1.088901 |
| C22 | H37 | 1.088015 |
| C23 | H39 | 1.081856 |
| C29 | H42 | 1.090805 |
| C29 | H41 | 1.089894 |
| C29 | H43 | 1.086912 |
| C30 | H44 | 1.090988 |
| C30 | H45 | 1.090692 |
| C30 | H46 | 1.084241 |
| C31 | H47 | 1.090197 |
| C31 | H48 | 1.089953 |
| C31 | H49 | 1.086323 |
| C32 | C33 | 1.512146 |
| C32 | H50 | 1.090543 |
| C32 | H51 | 1.089695 |
Solvation input
| CPCM Dielectric | -0.05475403Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2137.15475303 | Eh |
| Nuclear Repulsion | 3850.11430214 | Eh |
| Electronic Energy | -5987.26905516 | Eh |
| One Electron Energy | -10595.50901301 | Eh |
| Two Electron Energy | 4608.23995784 | Eh |
| Potential Energy | -4266.73211312 | Eh |
| Kinetic Energy | 2129.57736009 | Eh |
| Virial Ratio | 2.00355817 | |
| Dispersion correction | -0.029107407 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.78040 | -17.97160 | -1.19120 |
| y | -26.40265 | 26.71198 | 0.30934 |
| z | 15.58438 | -17.39076 | -1.80638 |
| μ [Debye] | 5.55582 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15475303 | Eh |
| Final Single Point Energy | -2137.18386043 | |
| CPCM Dielectric | -0.05475403 | Eh |
| Nuclear Repulsion | 3850.11430214 | Eh |
| Dispersion correction | -0.029107407 | Eh |
Report data
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